GENERAL INFO

Title: /3l-tbumephos/3l-tbumephos-03-c1 3l-tbumephos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/985
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H40BO4PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1997.39571974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5700 4.0773 4.6059 7.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5839 -243.2846 -243.4413 -8.5948 -2.1615 -9.2126

JOB |

Energies

Energy Value Units
SCF Done: -1997.39571974 Eh
Zero-point correction 0.630230 Eh
Thermal correction to Energy 0.671472 Eh
Thermal correction to Enthalpy 0.672416 Eh
Thermal correction to Gibbs Free Energy 0.561077 Eh
Sum of electronic and zero-point Energies -1996.765490 Eh
Sum of electronic and thermal Energies -1996.724248 Eh
Sum of electronic and thermal Enthalpies -1996.723303 Eh
Sum of electronic and thermal Free Energies -1996.834642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5700 4.0773 4.6059 7.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5841 -243.2847 -243.4414 -8.5948 -2.1615 -9.2126

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